(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one

C25H22FNO5 — CID 40878364

IUPAC(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H22FNO5/c1-31-18-10-11-19(23(13-18)32-2)22(28)14-25(30)20-8-3-4-9-21(20)27(24(25)29)15-16-6-5-7-17(26)12-16/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyYTUXUQKLNFDICM-VWLOTQADSA-N
MW435.45 g/mol
LogP3.85
Rot. Bonds7

About (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one

(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 40878364) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID40878364
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H22FNO5/c1-31-18-10-11-19(23(13-18)32-2)22(28)14-25(30)20-8-3-4-9-21(20)27(24(25)29)15-16-6-5-7-17(26)12-16/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyYTUXUQKLNFDICM-VWLOTQADSA-N
XLogP3.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078057
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 3399275
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1311083
1-[(3-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3442140
(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878371
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878367
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 40878364) is (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(OC)c1.
What is the InChIKey of (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is YTUXUQKLNFDICM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-31-18-10-11-19(23(13-18)32-2)22(28)14-25(30)20-8-3-4-9-21(20)27(24(25)29)15-16-6-5-7-17(26)12-16/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 435.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40878364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).